Mechanistic Insights into the Electrochemical Reduction of CO2 on Cyclo[18]carbon using Density Functional Theory Calculations

Abstract Cyclo[18]carbon (C 18 ) as a special molecular allotrope of carbon composed of two‐coordinate carbon atoms has recently been manufactured and characterized by atomic manipulation. Herein, we analyze the electrochemical reduction characteristics of carbon dioxide (CO 2 ) on typical carbon materials (graphene, C 60 , carbon nanotubes and C 18 ) using density functional calculations. Encouragingly, C 18 shows excellent CO 2 reduction activity compared to other carbon materials.